Tuning material properties under high pressure: predicting new materials via advanced ab initio methods

具有理想性能的新材料的发现是现代技术的推动力。然而，新材料的实验探索(合成-测试-重复周期)是昂贵和极其耗时的。随着计算技术的日新月异，计算机模拟现在可以准确地再现材料在微观和宏观维度上的行为，并开始用于辅助和指导新材料的实验研究。计算材料发现的最终目标是取代繁琐的实验程序，通过设计获得材料，在实验室合成之前，在超级计算机上预测具有目标性能的新材料。在这个NSERC发现计划中，我们将开发新的计算材料发现方法，并将它们与高性能计算相结合，预测三类目标材料：(1)超导材料；充分冷却时无电阻导电的材料；(2)超硬材料；与天然钻石一样硬甚至更硬的材料；以及(3)高能量密度材料；能量含量高的材料，可用作能源载体。基于我们在高压科学方面的强大专业知识，我们将专注于在极端压力下可能合成的材料。就像钻石可以在高压下合成一样，我们将利用压力来获得使用其他技术无法形成的新的物质状态。这个计划将通过四个步骤进行，(1)开发决定感兴趣的性质的物理原理，如优选的成键类型和电子结构，(2)预测最能满足这些原理的新(虚拟)化合物，(3)确定虚拟化合物的稳定晶体结构，并确定其形成和恢复的热力学条件，以及(4)与主要实验小组合作对预测材料进行实验验证。这些目标的成功实现预计将对材料科学产生重大影响。新材料和新知识将被发现，这将促进对极端压力下材料行为的理解。在这个项目中开发的一套新的理论方法将使我们能够指导新材料的实验搜索。研究生和本科生将在这个项目中接受非常需要的专业知识和技能的培训，特别是材料科学、编程、高性能计算、数学分析和建模方面的专业知识和技能，这些都是加拿大学术界、商界和工业界高度优先考虑的职业。

The discovery of new materials with desirable properties is a driving force for modern technologies. However, experimental exploration of new materials (synthesis-test-repeat cycle) is expensive and extremely time-consuming. With the rapid progress in computing techniques over time, computer simulations now can accurately reproduce materials' behaviors across microscopic and macroscopic dimensions, and begin to be used to aid and direct experimental search for new materials. The ultimate goal of computational material discovery is to replace tedious experimental procedure and achieve materials by design', where new materials with targeted properties are predicted on supercomputers, before being synthesized in a laboratory.In this NSERC Discovery program, we will develop new methods for computational material discovery, and combine them with high performance computation, to predict new materials in three targeted categories, (1) superconducting materials; materials that conduct electricity without resistance when cooled sufficiently, (2) superhard materials; materials that are as hard as or even harder than natural diamond, and (3) high-energy-density materials; materials with a high energy content that could be utilized as energy carriers. Building on our strong expertise in high-pressure science, we will focused on the materials that can potentially be synthesized under extreme pressure. Just like diamonds can be synthesized under high pressure, we will employ pressure to access new states of matter that cannot be formed using other techniques.This program will progress through four steps, (1) development of physical principles that dictate the properties of interest, such as preferred bonding type and electronic structure, (2) prediction of new (virtual) compounds that can best satisfy these principles, (3) determination of stable crystal structures of the virtual compounds, and identification of thermodynamic conditions for their formation and recovery, and (4) experimental confirmation of predicted materials in collaboration with leading experimental groups.Successful achievement of the objectives is expected to have significant impact on material science. New materials, and new knowledge, will be discovered, which will advance the understanding of material behaviors under extreme pressures. The new suite of theoretical methods developed in this program will enable us to direct the experimental search for new materials. Graduate and undergraduate students will be trained in this program with highly desired expertise and skills, particularly in materials science, programming, high performance computation, mathematical analysis and modeling, which are highly sort after in careers in academia, business, and industry in Canada.